{"title":"ZnNbOF5.6(H2O) 和 CoNbOF5.6(H2O) 单晶中掺杂 Mn2+ 的零场分裂参数的 EPR 和叠加模型分析","authors":"Shish Pal Rathee, S. S. Hooda","doi":"10.1007/s12648-024-03268-3","DOIUrl":null,"url":null,"abstract":"<p>The electron paramagnetic resonance (EPR) and crystallographic data have been previously documented in literature for Mn2 + doped zinc pentafluorooxodiobate (V) hexahydrate ZnNbOF5.6H20 (CPH) and cobalt pentafluorooxonibotae (V) hexahydrate CoNbO<sub>5</sub>.6H<sub>2</sub>O single crystal. In this study, a theoretical investigation of these crystals has been conducted using the superposition model (SPM). The superposition model (SPM) distinguish the geometrical and physical properties that are essential in crystal field parameters. By employing a simple linear least square fit of parameters to intrinsic parameters, the zero field splitting parameters (ZFS) of Mn<sup>2+</sup> in ZPH and CPH can be determined from crystal structure din the lattice. This observation suggests that Mn2 + effectively replace Zn<sup>2+</sup> and Co<sup>2+</sup>. The SPM analysis, relying on the assumption of n no. of identical structure around host and guest ions, consider only the immediately coordinated ions. Close agreement between theoretical values of <span>\\({b}_{0}^{2}\\)</span> is achieved by adopting a reference distance of <i>R</i><sub>0</sub> = 0.22 nm. The exponent power law <i>t</i><sub>2</sub> = 7 ± 1 and <i>t</i><sub>4</sub> = 10 ± 1 are determined for Mn<sup>2+</sup> surrounded by oxygen. The fine structure constants are indicative of the specific arrangement of ligands nearby all the impurity ions, with zero-field splitting parameters <span>\\({b}_{2}^{0}\\)</span>, <span>\\({b}_{2}^{2}\\)</span>, <span>\\({b}_{4}^{ 0}\\)</span>, <span>\\({b}_{4}^{2}\\)</span> and <span>\\({b}_{4}^{4}\\)</span> showing sensitivity in the case where Mn<sup>2+</sup> ions are coordinated by oxygen in single crystals. The results obtained from the superposition model align well with the experimental findings, especially when accounting for local distortion around the Mn<sup>2+</sup> ion at substitutional site in the host crystal. This paper aims to investigate the local distortion caused by substituting Mn<sup>2+</sup> in the host crystal, exploring its potential impact on its magnetic properties.</p>","PeriodicalId":584,"journal":{"name":"Indian Journal of Physics","volume":null,"pages":null},"PeriodicalIF":1.6000,"publicationDate":"2024-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"EPR and superposition-model analysis of zero-field splitting parameters for Mn2+ doped in ZnNbOF5.6(H2O) and CoNbOF5.6(H2O) single crystals\",\"authors\":\"Shish Pal Rathee, S. S. Hooda\",\"doi\":\"10.1007/s12648-024-03268-3\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>The electron paramagnetic resonance (EPR) and crystallographic data have been previously documented in literature for Mn2 + doped zinc pentafluorooxodiobate (V) hexahydrate ZnNbOF5.6H20 (CPH) and cobalt pentafluorooxonibotae (V) hexahydrate CoNbO<sub>5</sub>.6H<sub>2</sub>O single crystal. In this study, a theoretical investigation of these crystals has been conducted using the superposition model (SPM). The superposition model (SPM) distinguish the geometrical and physical properties that are essential in crystal field parameters. By employing a simple linear least square fit of parameters to intrinsic parameters, the zero field splitting parameters (ZFS) of Mn<sup>2+</sup> in ZPH and CPH can be determined from crystal structure din the lattice. This observation suggests that Mn2 + effectively replace Zn<sup>2+</sup> and Co<sup>2+</sup>. The SPM analysis, relying on the assumption of n no. of identical structure around host and guest ions, consider only the immediately coordinated ions. Close agreement between theoretical values of <span>\\\\({b}_{0}^{2}\\\\)</span> is achieved by adopting a reference distance of <i>R</i><sub>0</sub> = 0.22 nm. The exponent power law <i>t</i><sub>2</sub> = 7 ± 1 and <i>t</i><sub>4</sub> = 10 ± 1 are determined for Mn<sup>2+</sup> surrounded by oxygen. The fine structure constants are indicative of the specific arrangement of ligands nearby all the impurity ions, with zero-field splitting parameters <span>\\\\({b}_{2}^{0}\\\\)</span>, <span>\\\\({b}_{2}^{2}\\\\)</span>, <span>\\\\({b}_{4}^{ 0}\\\\)</span>, <span>\\\\({b}_{4}^{2}\\\\)</span> and <span>\\\\({b}_{4}^{4}\\\\)</span> showing sensitivity in the case where Mn<sup>2+</sup> ions are coordinated by oxygen in single crystals. The results obtained from the superposition model align well with the experimental findings, especially when accounting for local distortion around the Mn<sup>2+</sup> ion at substitutional site in the host crystal. This paper aims to investigate the local distortion caused by substituting Mn<sup>2+</sup> in the host crystal, exploring its potential impact on its magnetic properties.</p>\",\"PeriodicalId\":584,\"journal\":{\"name\":\"Indian Journal of Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.6000,\"publicationDate\":\"2024-05-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Indian Journal of Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.1007/s12648-024-03268-3\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Indian Journal of Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1007/s12648-024-03268-3","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
EPR and superposition-model analysis of zero-field splitting parameters for Mn2+ doped in ZnNbOF5.6(H2O) and CoNbOF5.6(H2O) single crystals
The electron paramagnetic resonance (EPR) and crystallographic data have been previously documented in literature for Mn2 + doped zinc pentafluorooxodiobate (V) hexahydrate ZnNbOF5.6H20 (CPH) and cobalt pentafluorooxonibotae (V) hexahydrate CoNbO5.6H2O single crystal. In this study, a theoretical investigation of these crystals has been conducted using the superposition model (SPM). The superposition model (SPM) distinguish the geometrical and physical properties that are essential in crystal field parameters. By employing a simple linear least square fit of parameters to intrinsic parameters, the zero field splitting parameters (ZFS) of Mn2+ in ZPH and CPH can be determined from crystal structure din the lattice. This observation suggests that Mn2 + effectively replace Zn2+ and Co2+. The SPM analysis, relying on the assumption of n no. of identical structure around host and guest ions, consider only the immediately coordinated ions. Close agreement between theoretical values of \({b}_{0}^{2}\) is achieved by adopting a reference distance of R0 = 0.22 nm. The exponent power law t2 = 7 ± 1 and t4 = 10 ± 1 are determined for Mn2+ surrounded by oxygen. The fine structure constants are indicative of the specific arrangement of ligands nearby all the impurity ions, with zero-field splitting parameters \({b}_{2}^{0}\), \({b}_{2}^{2}\), \({b}_{4}^{ 0}\), \({b}_{4}^{2}\) and \({b}_{4}^{4}\) showing sensitivity in the case where Mn2+ ions are coordinated by oxygen in single crystals. The results obtained from the superposition model align well with the experimental findings, especially when accounting for local distortion around the Mn2+ ion at substitutional site in the host crystal. This paper aims to investigate the local distortion caused by substituting Mn2+ in the host crystal, exploring its potential impact on its magnetic properties.
期刊介绍:
Indian Journal of Physics is a monthly research journal in English published by the Indian Association for the Cultivation of Sciences in collaboration with the Indian Physical Society. The journal publishes refereed papers covering current research in Physics in the following category: Astrophysics, Atmospheric and Space physics; Atomic & Molecular Physics; Biophysics; Condensed Matter & Materials Physics; General & Interdisciplinary Physics; Nonlinear dynamics & Complex Systems; Nuclear Physics; Optics and Spectroscopy; Particle Physics; Plasma Physics; Relativity & Cosmology; Statistical Physics.